Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0901,-.931,.4418;.532,-2.0958,.9729;-.1065,-.9648,-.9239;-.9943,-.4008,1.1004;1.2933,.1043,.6316;1.1536,1.0152,.1522;1.502,.2562,1.5609;1.3958,2.3765,-1.3421;-1.5949,1.5368,-1.3646;-1.3786,.6255,-1.5978;-2.1251,1.45,-.5667;.8438,2.2478,-.567;-.0833,2.1238,-.8966; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 360.1022293626 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.942e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0901,-.931,.4418;.532,-2.0958,.9729;-.1065,-.9648,-.9239;-.9943,-.4008,1.1004;1.2933,.1043,.6316;1.1536,1.0152,.1522;1.502,.2562,1.5609;1.3958,2.3765,-1.3421;-1.5949,1.5368,-1.3646;-1.3786,.6255,-1.5978;-2.1251,1.45,-.5667;.8438,2.2478,-.567;-.0833,2.1238,-.8966; -552.82611928 360.10222936 -912.92834864 -1484.69889772 571.77054908 -1102.38052018 549.55440090 2.00595340 31.000012479622 31.000012479622 62.000024959245 -34.194633950071 -2.842510661013 -37.037144611084 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9076 -681.7323 -681.5379 -532.3842 -531.5323 -531.2823 -192.5283 -35.8752 -34.6247 -34.5039 -32.5093 -31.5733 -31.0906 -18.4806 -17.9136 -17.4099 -16.9550 -16.1371 -15.4724 -15.2737 -14.1115 -13.5041 -12.9950 -12.7822 -12.7561 -12.3276 -12.0812 -11.7277 -11.5762 -11.3471 -10.9574 2.3528 3.2355 3.7104 5.3703 6.9299 7.1402 7.6713 7.9639 8.2411 9.4271 10.0528 13.1951 14.1663 15.1226 21.6336 21.9664 22.5618 23.2398 24.4415 25.1221 26.0136 26.4708 27.6662 28.6868 29.2653 30.0546 30.5031 30.7634 31.3722 31.6230 32.3939 32.9737 33.3792 33.7991 33.8953 34.4294 34.7791 35.2954 35.6512 36.3663 36.6262 37.2227 37.5998 39.2663 39.5087 40.8515 45.1088 45.2619 45.5078 46.3610 47.0434 47.2455 47.4132 47.6626 47.8783 48.1752 48.4432 48.7603 48.9974 50.9839 52.1563 52.4842 53.8179 56.4885 56.9453 64.7304 65.9135 67.4930 67.6005 67.9438 69.8868 71.0698 71.9985 73.8062 77.4373 79.8830 88.4423 88.7749 89.7337 269.4153 687.1410 691.7182 695.7826 890.4719 891.8399 900.2081 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.746933 -0.336503 -0.381831 -0.375398 -0.771534 0.514145 0.477579 0.443761 -0.832454 0.461005 0.447407 -0.866334 0.473226 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2531 9.3365 9.3818 9.3754 8.7715 0.4859 0.5224 0.5562 8.8325 0.5390 0.5526 8.8663 0.5268 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7469 -0.3365 -0.3818 -0.3754 -0.7715 0.5141 0.4776 0.4438 -0.8325 0.4610 0.4474 -0.8663 0.4732 3.5892 1.0842 1.0293 1.0352 1.8665 0.7544 0.7553 0.7855 1.7292 0.7887 0.7858 1.6970 0.8011 3.5892 1.0842 1.0293 1.0352 1.8665 0.7544 0.7553 0.7855 1.7292 0.7887 0.7858 1.6970 0.8011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0470 0.9366 0.9850 0.5736 0.5071 0.7482 0.2431 0.7837 0.7387 0.7778 0.1710 0.6288 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004266810 -552.782768599014 0.91471 -0.36975 0.54496 11.43038 -9.87215 1.55823 -3.99648 3.82366 -0.17282 1.65980 4.21888 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0912,-.9316,.441;.5287,-2.0975,.9755;-.1024,-.9677,-.9254;-.994,-.397,1.0971;1.2945,.1033,.6304;1.1548,1.0145,.1503;1.5036,.256,1.5596;1.3941,2.3794,-1.3407;-1.5937,1.5359,-1.3658;-1.3788,.6225,-1.5901;-2.129,1.4556,-.5707;.8429,2.2482,-.5651;-.0842,2.1222,-.895; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 360.0432436784 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.951e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0912,-.9316,.441;.5287,-2.0975,.9755;-.1024,-.9677,-.9254;-.994,-.397,1.0971;1.2945,.1033,.6304;1.1548,1.0145,.1503;1.5036,.256,1.5596;1.3941,2.3794,-1.3407;-1.5937,1.5359,-1.3658;-1.3788,.6225,-1.5901;-2.129,1.4556,-.5707;.8429,2.2482,-.5651;-.0842,2.1222,-.895; -552.82612561 360.04324368 -912.86936929 -1484.58175714 571.71238786 -1102.37377948 549.54765388 2.00596576 31.000011991839 31.000011991839 62.000023983678 -34.193881558272 -2.842434583739 -37.036316142011 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9101 -681.7265 -681.5382 -532.3858 -531.5316 -531.2877 -192.5352 -35.8671 -34.6212 -34.4953 -32.5082 -31.5756 -31.0950 -18.4786 -17.9136 -17.4060 -16.9552 -16.1316 -15.4674 -15.2672 -14.1149 -13.5049 -12.9943 -12.7793 -12.7572 -12.3260 -12.0803 -11.7248 -11.5747 -11.3473 -10.9623 2.3516 3.2333 3.7077 5.3723 6.9289 7.1367 7.6597 7.9604 8.2523 9.4274 10.0526 13.1820 14.1519 15.1030 21.6250 21.9645 22.5606 23.2376 24.4429 25.1188 26.0090 26.4715 27.6722 28.6792 29.2621 30.0590 30.5227 30.7690 31.3779 31.6193 32.4005 32.9696 33.3800 33.8017 33.8912 34.4345 34.7844 35.2935 35.6534 36.3558 36.6197 37.2180 37.5918 39.2637 39.4961 40.8474 45.0935 45.2386 45.5027 46.3622 47.0338 47.2303 47.4056 47.6500 47.8774 48.1786 48.4395 48.7279 49.0014 50.9751 52.1509 52.4746 53.8088 56.4898 56.9467 64.7474 65.8983 67.4721 67.5782 67.9350 69.8598 71.0570 71.9995 73.8178 77.4318 79.8758 88.4313 88.7463 89.7016 269.3897 687.1470 691.7381 695.7883 890.4486 891.8284 900.1896 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.748472 -0.337143 -0.381987 -0.376391 -0.771499 0.514137 0.477609 0.443722 -0.832473 0.461255 0.447243 -0.866214 0.473268 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2515 9.3371 9.3820 9.3764 8.7715 0.4859 0.5224 0.5563 8.8325 0.5387 0.5528 8.8662 0.5267 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7485 -0.3371 -0.3820 -0.3764 -0.7715 0.5141 0.4776 0.4437 -0.8325 0.4613 0.4472 -0.8662 0.4733 3.5873 1.0836 1.0292 1.0339 1.8666 0.7544 0.7552 0.7855 1.7293 0.7886 0.7859 1.6973 0.8010 3.5873 1.0836 1.0292 1.0339 1.8666 0.7544 0.7552 0.7855 1.7293 0.7886 0.7859 1.6973 0.8010 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0463 0.9362 0.9837 0.5741 0.5067 0.7482 0.2436 0.7837 0.7383 0.7780 0.1712 0.6285 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004266872 -552.782792367920 0.90822 -0.36656 0.54167 11.43523 -9.87178 1.56345 -3.98961 3.81906 -0.17054 1.66339 4.22800 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.094,-.9298,.4382;.5181,-2.1003,.9785;-.0956,-.9701,-.9292;-.9903,-.3826,1.091;1.3002,.0994,.626;1.1564,1.0137,.1495;1.5127,.2506,1.5547;1.3882,2.3882,-1.335;-1.5883,1.5294,-1.3714;-1.3756,.6079,-1.5649;-2.1433,1.4731,-.5869;.8391,2.2473,-.559;-.0878,2.1169,-.8905; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 360.1258650103 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.138 sec Total time needed 0.147 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.094,-.9298,.4382;.5181,-2.1003,.9785;-.0956,-.9701,-.9292;-.9903,-.3826,1.091;1.3002,.0994,.626;1.1564,1.0137,.1495;1.5127,.2506,1.5547;1.3882,2.3882,-1.335;-1.5883,1.5294,-1.3714;-1.3756,.6079,-1.5649;-2.1433,1.4731,-.5869;.8391,2.2473,-.559;-.0878,2.1169,-.8905; -552.82625929 360.12586501 -912.95212430 -1484.75451218 571.80238788 -1102.36096274 549.53470345 2.00598971 31.000013383482 31.000013383482 62.000026766963 -34.192283198985 -2.842373865064 -37.034657064048 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9219 -681.7177 -681.5406 -532.3936 -531.5363 -531.2932 -192.5493 -35.8544 -34.6187 -34.4767 -32.5106 -31.5745 -31.0896 -18.4762 -17.9180 -17.3960 -16.9428 -16.1230 -15.4599 -15.2550 -14.1249 -13.5101 -12.9928 -12.7777 -12.7540 -12.3259 -12.0767 -11.7200 -11.5733 -11.3486 -10.9645 2.3534 3.2286 3.7034 5.3880 6.9318 7.1345 7.6277 7.9651 8.2882 9.4347 10.0543 13.1472 14.1227 15.0641 21.6064 21.9592 22.5638 23.2386 24.4446 25.1104 25.9792 26.4598 27.6822 28.6587 29.2624 30.0758 30.5594 30.8272 31.3848 31.6257 32.4104 32.9667 33.3770 33.8066 33.8819 34.4576 34.7904 35.2861 35.6597 36.3064 36.6051 37.2091 37.5709 39.2474 39.4816 40.8446 45.0619 45.1838 45.4903 46.3720 47.0042 47.1958 47.4053 47.6368 47.8973 48.2071 48.4425 48.6619 49.0257 50.9548 52.1479 52.4636 53.7907 56.5259 56.9560 64.8026 65.8821 67.4129 67.5587 67.9253 69.7967 71.0358 71.9755 73.8603 77.4065 79.9036 88.4085 88.6859 89.6372 269.3480 687.1768 691.8032 695.8092 890.3919 891.8099 900.1510 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.751401 -0.338487 -0.382101 -0.378974 -0.770790 0.514416 0.477694 0.443831 -0.833013 0.462366 0.446584 -0.866490 0.473563 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2486 9.3385 9.3821 9.3790 8.7708 0.4856 0.5223 0.5562 8.8330 0.5376 0.5534 8.8665 0.5264 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7514 -0.3385 -0.3821 -0.3790 -0.7708 0.5144 0.4777 0.4438 -0.8330 0.4624 0.4466 -0.8665 0.4736 3.5838 1.0825 1.0296 1.0305 1.8680 0.7538 0.7551 0.7855 1.7290 0.7882 0.7862 1.6972 0.8007 3.5838 1.0825 1.0296 1.0305 1.8680 0.7538 0.7551 0.7855 1.7290 0.7882 0.7862 1.6972 0.8007 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0450 0.9344 0.9804 0.5767 0.5052 0.7481 0.2445 0.7836 0.7357 0.7791 0.1723 0.6271 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004270689 -552.782803532376 0.89470 -0.36152 0.53318 11.42507 -9.84842 1.57665 -3.96447 3.80559 -0.15889 1.67193 4.24972 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0937,-.9282,.4386;.5171,-2.0992,.9776;-.0983,-.9684,-.9284;-.9889,-.38,1.0926;1.3018,.0983,.6248;1.1576,1.013,.149;1.5156,.2487,1.5534;1.3873,2.3897,-1.3319;-1.5881,1.5279,-1.3732;-1.373,.6062,-1.5631;-2.1456,1.4741,-.5909;.8374,2.2465,-.5571;-.0888,2.1151,-.8903; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 360.2375767849 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.968e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0937,-.9282,.4386;.5171,-2.0992,.9776;-.0983,-.9684,-.9284;-.9889,-.38,1.0926;1.3018,.0983,.6248;1.1576,1.013,.149;1.5156,.2487,1.5534;1.3873,2.3897,-1.3319;-1.5881,1.5279,-1.3732;-1.373,.6062,-1.5631;-2.1456,1.4741,-.5909;.8374,2.2465,-.5571;-.0888,2.1151,-.8903; -552.82632459 360.23757678 -913.06390138 -1484.97505247 571.91115109 -1102.36441746 549.53809287 2.00598363 31.000014095781 31.000014095781 62.000028191562 -34.192743544627 -2.842469294240 -37.035212838867 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9241 -681.7159 -681.5392 -532.3933 -531.5370 -531.2867 -192.5450 -35.8581 -34.6207 -34.4784 -32.5120 -31.5759 -31.0897 -18.4780 -17.9190 -17.3985 -16.9471 -16.1253 -15.4623 -15.2570 -14.1258 -13.5113 -12.9919 -12.7799 -12.7528 -12.3270 -12.0764 -11.7209 -11.5733 -11.3482 -10.9636 2.3561 3.2306 3.7066 5.3998 6.9364 7.1381 7.6297 7.9730 8.2934 9.4379 10.0557 13.1499 14.1288 15.0735 21.6076 21.9600 22.5645 23.2446 24.4450 25.1099 25.9802 26.4560 27.6831 28.6544 29.2627 30.0755 30.5596 30.8387 31.3878 31.6282 32.4089 32.9708 33.3742 33.8046 33.8842 34.4627 34.7893 35.2865 35.6608 36.2980 36.6079 37.2130 37.5734 39.2454 39.4944 40.8578 45.0728 45.1939 45.4958 46.3775 47.0057 47.1975 47.4076 47.6395 47.9048 48.2137 48.4460 48.6778 49.0344 50.9536 52.1537 52.4696 53.7944 56.5444 56.9580 64.8299 65.8934 67.4295 67.5652 67.9387 69.8002 71.0400 71.9983 73.8712 77.4146 79.9252 88.4146 88.7010 89.6505 269.3655 687.1901 691.8221 695.8143 890.3990 891.8184 900.1587 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.750639 -0.338165 -0.382087 -0.378686 -0.770585 0.514432 0.477729 0.443814 -0.833211 0.462515 0.446551 -0.866518 0.473573 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2494 9.3382 9.3821 9.3787 8.7706 0.4856 0.5223 0.5562 8.8332 0.5375 0.5534 8.8665 0.5264 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7506 -0.3382 -0.3821 -0.3787 -0.7706 0.5144 0.4777 0.4438 -0.8332 0.4625 0.4466 -0.8665 0.4736 3.5848 1.0828 1.0297 1.0308 1.8683 0.7538 0.7551 0.7855 1.7289 0.7883 0.7862 1.6971 0.8008 3.5848 1.0828 1.0297 1.0308 1.8683 0.7538 0.7551 0.7855 1.7289 0.7883 0.7862 1.6971 0.8008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0454 0.9339 0.9809 0.5773 0.5050 0.7481 0.2446 0.7836 0.7350 0.7792 0.1726 0.6268 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004272195 -552.782805967941 0.90015 -0.36341 0.53674 11.41453 -9.83766 1.57687 -3.96721 3.80911 -0.15810 1.67320 4.25294 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0926,-.9216,.4414;.5126,-2.0952,.973;-.1126,-.9598,-.9241;-.9807,-.3674,1.1024;1.3095,.0931,.6185;1.1603,1.0118,.1498;1.5318,.2374,1.5461;1.3814,2.3964,-1.3202;-1.5835,1.5196,-1.3839;-1.3625,.5958,-1.5563;-2.1576,1.4809,-.6136;.8309,2.243,-.5483;-.0945,2.1098,-.8839; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 360.7132255634 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.956e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0926,-.9216,.4414;.5126,-2.0952,.973;-.1126,-.9598,-.9241;-.9807,-.3674,1.1024;1.3095,.0931,.6185;1.1603,1.0118,.1498;1.5318,.2374,1.5461;1.3814,2.3964,-1.3202;-1.5835,1.5196,-1.3839;-1.3625,.5958,-1.5563;-2.1576,1.4809,-.6136;.8309,2.243,-.5483;-.0945,2.1098,-.8839; -552.82659990 360.71322556 -913.53982547 -1485.92642458 572.38659912 -1102.37769821 549.55109831 2.00596032 31.000016153228 31.000016153228 62.000032306456 -34.194367482216 -2.842857845607 -37.037225327823 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9307 -681.7127 -681.5400 -532.3806 -531.5370 -531.2712 -192.5307 -35.8708 -34.6252 -34.4892 -32.5103 -31.5737 -31.0810 -18.4779 -17.9186 -17.4051 -16.9609 -16.1311 -15.4696 -15.2643 -14.1281 -13.5150 -12.9852 -12.7846 -12.7457 -12.3288 -12.0738 -11.7206 -11.5748 -11.3446 -10.9555 2.3695 3.2373 3.7177 5.4519 6.9521 7.1557 7.6328 8.0068 8.3199 9.4580 10.0651 13.1536 14.1511 15.1053 21.6052 21.9632 22.5731 23.2677 24.4408 25.1118 25.9671 26.4343 27.6833 28.6409 29.2718 30.0803 30.5647 30.8975 31.4075 31.6443 32.4045 32.9997 33.3617 33.7941 33.8907 34.4884 34.7855 35.2828 35.6670 36.2340 36.6198 37.2293 37.5711 39.2399 39.5475 40.9108 45.1041 45.2260 45.5230 46.4013 47.0126 47.2040 47.4316 47.6640 47.9370 48.2496 48.4722 48.7316 49.0810 50.9498 52.1811 52.4971 53.7983 56.6179 56.9738 64.9428 65.9395 67.4795 67.6132 67.9578 69.8163 71.0581 72.0749 73.9266 77.4437 80.0206 88.4262 88.7637 89.7000 269.4313 687.2427 691.8933 695.8440 890.4225 891.8452 900.1846 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.747901 -0.336939 -0.382538 -0.377359 -0.769529 0.514701 0.477637 0.443961 -0.834606 0.463588 0.446264 -0.867008 0.473928 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2521 9.3369 9.3825 9.3774 8.7695 0.4853 0.5224 0.5560 8.8346 0.5364 0.5537 8.8670 0.5261 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7479 -0.3369 -0.3825 -0.3774 -0.7695 0.5147 0.4776 0.4440 -0.8346 0.4636 0.4463 -0.8670 0.4739 3.5881 1.0840 1.0295 1.0324 1.8698 0.7530 0.7552 0.7853 1.7277 0.7884 0.7862 1.6963 0.8006 3.5881 1.0840 1.0295 1.0324 1.8698 0.7530 0.7552 0.7853 1.7277 0.7884 0.7862 1.6963 0.8006 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0469 0.9305 0.9833 0.5798 0.5040 0.7481 0.2451 0.7835 0.7317 0.7798 0.1738 0.6254 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004278102 -552.782788948417 0.91825 -0.37609 0.54216 11.36737 -9.78881 1.57855 -3.98361 3.83052 -0.15309 1.67607 4.26023 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0928,-.9224,.442;.5116,-2.0962,.9758;-.1129,-.9631,-.9239;-.98,-.3653,1.1023;1.31,.0924,.6166;1.1603,1.0116,.1485;1.5349,.2362,1.5437;1.382,2.4007,-1.3165;-1.5834,1.52,-1.3847;-1.3619,.5956,-1.5538;-2.161,1.4827,-.6167;.8296,2.2437,-.5464;-.0942,2.1079,-.8857; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 360.6154069878 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.962e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0928,-.9224,.442;.5116,-2.0962,.9758;-.1129,-.9631,-.9239;-.98,-.3653,1.1023;1.31,.0924,.6166;1.1603,1.0116,.1485;1.5349,.2362,1.5437;1.382,2.4007,-1.3165;-1.5834,1.52,-1.3847;-1.3619,.5956,-1.5538;-2.161,1.4827,-.6167;.8296,2.2437,-.5464;-.0942,2.1079,-.8857; -552.82656707 360.61540699 -913.44197406 -1485.73246210 572.29048804 -1102.37118616 549.54461909 2.00597212 31.000014928971 31.000014928971 62.000029857941 -34.193659409580 -2.842774720800 -37.036434130380 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9245 -681.7103 -681.5398 -532.3882 -531.5354 -531.2722 -192.5346 -35.8634 -34.6190 -34.4854 -32.5110 -31.5738 -31.0806 -18.4784 -17.9179 -17.4034 -16.9571 -16.1267 -15.4653 -15.2588 -14.1293 -13.5136 -12.9838 -12.7804 -12.7449 -12.3266 -12.0731 -11.7191 -11.5734 -11.3443 -10.9583 2.3676 3.2356 3.7136 5.4486 6.9489 7.1556 7.6280 8.0034 8.3241 9.4562 10.0654 13.1444 14.1420 15.0919 21.6030 21.9649 22.5692 23.2722 24.4381 25.1097 25.9671 26.4310 27.6858 28.6366 29.2697 30.0807 30.5721 30.9022 31.4069 31.6448 32.4095 32.9992 33.3635 33.7965 33.8876 34.4853 34.7870 35.2821 35.6685 36.2263 36.6160 37.2255 37.5617 39.2350 39.5439 40.9104 45.0912 45.2114 45.5193 46.4018 47.0047 47.1977 47.4296 47.6522 47.9429 48.2531 48.4663 48.7095 49.0839 50.9447 52.1750 52.4909 53.7904 56.6086 56.9722 64.9429 65.9244 67.4567 67.6113 67.9721 69.8010 71.0493 72.0586 73.9344 77.4444 80.0074 88.4139 88.7500 89.6774 269.4111 687.2412 691.9097 695.8491 890.4112 891.8352 900.1723 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.749140 -0.337413 -0.382870 -0.377603 -0.769923 0.514664 0.477722 0.443827 -0.834499 0.463561 0.446272 -0.866811 0.473931 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2509 9.3374 9.3829 9.3776 8.7699 0.4853 0.5223 0.5562 8.8345 0.5364 0.5537 8.8668 0.5261 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7491 -0.3374 -0.3829 -0.3776 -0.7699 0.5147 0.4777 0.4438 -0.8345 0.4636 0.4463 -0.8668 0.4739 3.5865 1.0835 1.0291 1.0321 1.8693 0.7531 0.7551 0.7854 1.7278 0.7884 0.7861 1.6966 0.8006 3.5865 1.0835 1.0291 1.0321 1.8693 0.7531 0.7551 0.7854 1.7278 0.7884 0.7861 1.6966 0.8006 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0463 0.9301 0.9831 0.5797 0.5036 0.7480 0.2455 0.7836 0.7316 0.7799 0.1740 0.6252 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004276665 -552.782794844368 0.92023 -0.37633 0.54390 11.37325 -9.79191 1.58134 -3.98996 3.83483 -0.15513 1.67944 4.26880 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0918,-.9231,.4433;.5107,-2.0966,.979;-.1158,-.9665,-.9229;-.9795,-.363,1.1037;1.3106,.0912,.6136;1.1599,1.0116,.1474;1.5403,.2333,1.5398;1.3807,2.4058,-1.3134;-1.5813,1.5191,-1.3875;-1.3607,.5937,-1.5526;-2.1624,1.4842,-.6222;.8286,2.2448,-.5438;-.0953,2.1091,-.8833; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 360.5434466566 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.967e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0918,-.9231,.4433;.5107,-2.0966,.979;-.1158,-.9665,-.9229;-.9795,-.363,1.1037;1.3106,.0912,.6136;1.1599,1.0116,.1474;1.5403,.2333,1.5398;1.3807,2.4058,-1.3134;-1.5813,1.5191,-1.3875;-1.3607,.5937,-1.5526;-2.1624,1.4842,-.6222;.8286,2.2448,-.5438;-.0953,2.1091,-.8833; -552.82654236 360.54344666 -913.36998901 -1485.59272243 572.22273342 -1102.36880042 549.54225806 2.00597640 31.000013092841 31.000013092841 62.000026185682 -34.193357195137 -2.842730485806 -37.036087680943 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9241 -681.7110 -681.5414 -532.3851 -531.5381 -531.2748 -192.5395 -35.8585 -34.6151 -34.4843 -32.5072 -31.5748 -31.0825 -18.4758 -17.9158 -17.4046 -16.9562 -16.1231 -15.4621 -15.2555 -14.1313 -13.5125 -12.9820 -12.7770 -12.7457 -12.3254 -12.0726 -11.7170 -11.5735 -11.3456 -10.9600 2.3677 3.2360 3.7123 5.4509 6.9450 7.1564 7.6246 8.0022 8.3246 9.4563 10.0655 13.1361 14.1364 15.0800 21.5957 21.9649 22.5689 23.2724 24.4346 25.1114 25.9647 26.4326 27.6885 28.6341 29.2709 30.0829 30.5765 30.9054 31.4103 31.6447 32.4158 33.0013 33.3669 33.7989 33.8788 34.4810 34.7863 35.2795 35.6699 36.2129 36.6127 37.2231 37.5508 39.2383 39.5509 40.9199 45.0795 45.1975 45.5163 46.4030 46.9995 47.1924 47.4291 47.6475 47.9418 48.2566 48.4633 48.6898 49.0864 50.9434 52.1723 52.4822 53.7842 56.5957 56.9682 64.9532 65.9139 67.4289 67.6160 67.9618 69.7920 71.0434 72.0597 73.9357 77.4501 79.9953 88.4016 88.7394 89.6606 269.3929 687.2442 691.9117 695.8498 890.4006 891.8244 900.1596 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.750204 -0.337835 -0.383229 -0.377622 -0.770150 0.514692 0.477673 0.443890 -0.834620 0.463690 0.446187 -0.866920 0.474039 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2498 9.3378 9.3832 9.3776 8.7701 0.4853 0.5223 0.5561 8.8346 0.5363 0.5538 8.8669 0.5260 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7502 -0.3378 -0.3832 -0.3776 -0.7701 0.5147 0.4777 0.4439 -0.8346 0.4637 0.4462 -0.8669 0.4740 3.5851 1.0831 1.0287 1.0322 1.8690 0.7530 0.7551 0.7854 1.7277 0.7884 0.7861 1.6964 0.8005 3.5851 1.0831 1.0287 1.0322 1.8690 0.7530 0.7551 0.7854 1.7277 0.7884 0.7861 1.6964 0.8005 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0457 0.9294 0.9832 0.5796 0.5034 0.7481 0.2456 0.7835 0.7313 0.7800 0.1740 0.6250 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004275478 -552.782798752958 0.92705 -0.38275 0.54430 11.37867 -9.79333 1.58534 -4.00090 3.84406 -0.15684 1.68350 4.27911 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0918,-.9231,.4433;.5107,-2.0966,.979;-.1158,-.9665,-.9229;-.9795,-.363,1.1037;1.3106,.0912,.6136;1.1599,1.0116,.1474;1.5403,.2333,1.5398;1.3807,2.4058,-1.3134;-1.5813,1.5191,-1.3875;-1.3607,.5937,-1.5526;-2.1624,1.4842,-.6222;.8286,2.2448,-.5438;-.0953,2.1091,-.8833; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 360.5434466566 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.967e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0918,-.9231,.4433;.5107,-2.0966,.979;-.1158,-.9665,-.9229;-.9795,-.363,1.1037;1.3106,.0912,.6136;1.1599,1.0116,.1474;1.5403,.2333,1.5398;1.3807,2.4058,-1.3134;-1.5813,1.5191,-1.3875;-1.3607,.5937,-1.5526;-2.1624,1.4842,-.6222;.8286,2.2448,-.5438;-.0953,2.1091,-.8833; -552.82653879 360.54344666 -913.36998545 -1485.59229692 572.22231147 -1102.36853317 549.54199438 2.00597688 31.000013092611 31.000013092611 62.000026185222 -34.193350352540 -2.842730194327 -37.036080546867 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9228 -681.7109 -681.5412 -532.3825 -531.5382 -531.2750 -192.5383 -35.8580 -34.6145 -34.4841 -32.5063 -31.5746 -31.0825 -18.4750 -17.9150 -17.4045 -16.9562 -16.1226 -15.4617 -15.2551 -14.1311 -13.5121 -12.9818 -12.7765 -12.7455 -12.3248 -12.0724 -11.7165 -11.5733 -11.3452 -10.9600 2.3678 3.2361 3.7123 5.4511 6.9452 7.1569 7.6249 8.0025 8.3251 9.4570 10.0659 13.1367 14.1370 15.0806 21.5960 21.9651 22.5693 23.2727 24.4347 25.1118 25.9647 26.4328 27.6887 28.6345 29.2712 30.0831 30.5768 30.9056 31.4106 31.6449 32.4159 33.0016 33.3670 33.7992 33.8790 34.4812 34.7866 35.2796 35.6702 36.2130 36.6129 37.2234 37.5510 39.2387 39.5512 40.9203 45.0799 45.1979 45.5167 46.4033 46.9998 47.1928 47.4293 47.6479 47.9420 48.2567 48.4637 48.6901 49.0869 50.9438 52.1728 52.4825 53.7844 56.5965 56.9687 64.9533 65.9146 67.4296 67.6167 67.9620 69.7926 71.0440 72.0598 73.9359 77.4508 79.9961 88.4022 88.7401 89.6610 269.3940 687.2444 691.9125 695.8509 890.4013 891.8248 900.1601 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.750214 -0.337844 -0.383226 -0.377632 -0.770114 0.514683 0.477655 0.443891 -0.834624 0.463693 0.446187 -0.866927 0.474042 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2498 9.3378 9.3832 9.3776 8.7701 0.4853 0.5223 0.5561 8.8346 0.5363 0.5538 8.8669 0.5260 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7502 -0.3378 -0.3832 -0.3776 -0.7701 0.5147 0.4777 0.4439 -0.8346 0.4637 0.4462 -0.8669 0.4740 3.5851 1.0831 1.0287 1.0321 1.8690 0.7530 0.7551 0.7854 1.7277 0.7884 0.7861 1.6964 0.8005 3.5851 1.0831 1.0287 1.0321 1.8690 0.7530 0.7551 0.7854 1.7277 0.7884 0.7861 1.6964 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0457 0.9294 0.9832 0.5796 0.5034 0.7481 0.2456 0.7835 0.7313 0.7800 0.1740 0.6250 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004275478 -552.782795187775 0.92705 -0.38273 0.54432 11.37867 -9.79336 1.58531 -4.00090 3.84400 -0.15690 1.68348 4.27906